[Pw_forum] rebuilding ONCV PPs with PP_PSWFC for projwfc.x

[Christoph Wolf(신소재공학과)]

Dear all!

I have recently started using Harmann’s SG15 optimized norm-conserving PPs (http://www.quantum-simulation.org/potentials/sg15_oncv/).

They give very nice “out of the box” band structures and lattice constants whilst using small cutoffs. I have to use a NC PP because of further processing using YAMBO which currently only supports NC.

The only drawback is the empty

<PP_PSWFC>
</PP_PSWFC>

section in the PP files leading to projwfc.x echoing “Cannot project on zero atomic wavefunctions!” (self-explanatory). Projected wavefunctions give, however, nice plots for the VBM and CBM in terms of the involved orbitals.
I wonder if it is possible (and if someone has experience with..) re-building the PP including this section. The program for building the PP is available from http://www.mat-simresearch.com/oncvpsp-3.2.3.tar.gz but I am not sure what to look for in the manual. An annotated example is delivered with the program (and attached); maybe someone can give it a quick look?

Your help and advice is, as always, very much appreciated!

Yours,
Chris

Christoph Wolf
POSTECH University, Pohang, South Korea
Department of Materials Science and Engineering


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